求解，在用vasp脚本计算晶格常数时得到的结果一样
我用的INCAR 文件general:
SYSTEM = fcc Si
ISTART = 0 ; ICHARG = 2
ENCUT = 240
ISMEAR = 0 ; SIGMAR = 0.1
和POSCAR文件fcc:
4.3
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
1
cartesian
0 0 0
KPOINTS文件K-Points
0
Monkhorst Pack
11 11 11
0 0 0
使用的脚本
#! /bin/bash
BIN=~vw/bin/vasp
rm WAVECAR
for i in 3.5 3.6 3.7 3.8 3.9 4.0 4.1 4.2 4.3 ; do
cat >POSCAR <<!
fcc:
$i
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
1
cartesian
0 0 0
!
echo "a= $i" ; $BIN
E=`tail -1 OSZICAR` ; echo $i $E >>SUMMARY.fcc
done
cat SUMMARY.fcc
得到的结果是这样的
.5 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
3.6 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
3.7 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
3.8 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
3.9 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
4.0 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
4.1 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
4.2 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
4.3 1 F= -.48810251E+01 E0= -.48765216E+01 d E =-.900717E-02
SUMMARY.fcc lines 1-9/9 (END)
这样正常吗
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真是麻烦您了，这是运行后下面显示的./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
a= 5.2
./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
a= 5.3
./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
a= 5.4
./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
a= 5.5
./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
a= 5.6
./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
a= 5.7
./loop.sh: line 16: ~vw/bin/vasp: No such file or directory
tail: cannot open `OSZICAR' for reading: No such file or directory
5.1
5.2
5.3
5.4
5.5
5.6
5.7
，
你把vasp执行文件放到主bin目录下，脚本里不用定义环境变量，直接time vasp，你这样可能是所在shell读不到，你可以把sh换成bash，用bash执行试试，参考侯老师的脚本